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COMGENEX-ZINC04561481

 MMsINC code: MMs01146351
Type: Neutral
Formula: C18H20N2O3S
SMILES:   s1c2n(Cc3ccc(OC)cc3)c(cc2cc1)C(=O)NCCOC
InChI:   InChI=1/C18H20N2O3S/c1-22-9-8-19-17(21)16-11-14-7-10-24-18(14)20(16)12-13-3-5-15(23-2)6-4-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -4.24701  SlogP: 3.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133617  Sterimol/B1: 2.55032  Sterimol/B2: 4.41518  Sterimol/B3: 5.62683
  Sterimol/B4: 8.91771  Sterimol/L: 14.5827 
 
 Surface and Volume Properties
  Accessible surface: 607.773  Positive charged surface: 414.359  Negative charged surface: 188.206  Volume: 328.75
  Hydrophobic surface: 549.743  Hydrophilic surface: 58.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.